N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide

C22H20BrN5O2 — CID 19277492

IUPACN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1OCn1ccc(C(=O)Nc2cccc(Cn3cc(Br)cn3)c2)n1
InChIInChI=1S/C22H20BrN5O2/c1-16-5-2-3-8-21(16)30-15-27-10-9-20(26-27)22(29)25-19-7-4-6-17(11-19)13-28-14-18(23)12-24-28/h2-12,14H,13,15H2,1H3,(H,25,29)
InChIKeyWJLZCJJOACQDCN-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.49
Rot. Bonds7

About N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19277492) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19277492
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1OCn1ccc(C(=O)Nc2cccc(Cn3cc(Br)cn3)c2)n1
InChIInChI=1S/C22H20BrN5O2/c1-16-5-2-3-8-21(16)30-15-27-10-9-20(26-27)22(29)25-19-7-4-6-17(11-19)13-28-14-18(23)12-24-28/h2-12,14H,13,15H2,1H3,(H,25,29)
InChIKeyWJLZCJJOACQDCN-UHFFFAOYSA-N
XLogP4.49
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274083
1-[(2-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265254
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19274518
N-(4-acetamidophenyl)-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277353
1-[(2,4-difluorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19279996
1-[(2-chloro-5-methylphenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 19275649
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269642
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275405
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277213
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19401856
1-[(2-fluorophenoxy)methyl]-N-(3-methylphenyl)pyrazole-3-carboxamide
CID 4864797
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274108

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19277492) is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccccc1OCn1ccc(C(=O)Nc2cccc(Cn3cc(Br)cn3)c2)n1.
What is the InChIKey of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is WJLZCJJOACQDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-16-5-2-3-8-21(16)30-15-27-10-9-20(26-27)22(29)25-19-7-4-6-17(11-19)13-28-14-18(23)12-24-28/h2-12,14H,13,15H2,1H3,(H,25,29).
What are the key properties of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 466.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19277492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).